6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C24H28Br2ClN3 — CID 23577636

IUPAC6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1Br)CCc1cc(Br)cnc1C2N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C24H28Br2ClN3/c25-18-13-17-1-2-19-20(3-4-21(27)22(19)26)24(23(17)29-14-18)30-11-7-16(8-12-30)15-5-9-28-10-6-15/h3-4,13-16,24,28H,1-2,5-12H2
InChIKeyLICYJCUPFNMNMC-UHFFFAOYSA-N
MW553.77 g/mol
LogP6.16
Rot. Bonds2

About 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 23577636) has the molecular formula C24H28Br2ClN3 and a molecular weight of 553.77 g/mol. Its IUPAC name is 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID23577636
Molecular FormulaC24H28Br2ClN3
Molecular Weight553.77 g/mol
Exact Mass551.03
IUPAC Name6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESClc1ccc2c(c1Br)CCc1cc(Br)cnc1C2N1CCC(C2CCNCC2)CC1
InChIInChI=1S/C24H28Br2ClN3/c25-18-13-17-1-2-19-20(3-4-21(27)22(19)26)24(23(17)29-14-18)30-11-7-16(8-12-30)15-5-9-28-10-6-15/h3-4,13-16,24,28H,1-2,5-12H2
InChIKeyLICYJCUPFNMNMC-UHFFFAOYSA-N
XLogP6.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 23577636) is 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1Br)CCc1cc(Br)cnc1C2N1CCC(C2CCNCC2)CC1.
What is the InChIKey of 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is LICYJCUPFNMNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2ClN3/c25-18-13-17-1-2-19-20(3-4-21(27)22(19)26)24(23(17)29-14-18)30-11-7-16(8-12-30)15-5-9-28-10-6-15/h3-4,13-16,24,28H,1-2,5-12H2.
What are the key properties of 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 553.77 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dibromo-13-chloro-2-(4-piperidin-4-ylpiperidin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 23577636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).